4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

C16H17BrN2S2 — CID 58323952

IUPAC4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCc1csc(-c2ccc(Br)c3nsnc23)c1
InChIInChI=1S/C16H17BrN2S2/c1-2-3-4-5-6-11-9-14(20-10-11)12-7-8-13(17)16-15(12)18-21-19-16/h7-10H,2-6H2,1H3
InChIKeyCUSIILYGTCLDLQ-UHFFFAOYSA-N
MW381.36 g/mol
LogP6.31
Rot. Bonds6

About 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole

4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole (PubChem CID 58323952) has the molecular formula C16H17BrN2S2 and a molecular weight of 381.36 g/mol. Its IUPAC name is 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
PubChem CID58323952
Molecular FormulaC16H17BrN2S2
Molecular Weight381.36 g/mol
Exact Mass380.00
IUPAC Name4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
SMILESCCCCCCc1csc(-c2ccc(Br)c3nsnc23)c1
InChIInChI=1S/C16H17BrN2S2/c1-2-3-4-5-6-11-9-14(20-10-11)12-7-8-13(17)16-15(12)18-21-19-16/h7-10H,2-6H2,1H3
InChIKeyCUSIILYGTCLDLQ-UHFFFAOYSA-N
XLogP6.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.36
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-hexyl-5-methylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 118438492
4-(3-hexylthiophen-2-yl)-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 102292409
4,7-bis[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 101486889
4-nonyl-2-(4-nonylthiophen-2-yl)thiophene
CID 139119009
5,8-bis(5-bromothiophen-2-yl)-2,3-bis[5-(4-octylthiophen-2-yl)thiophen-2-yl]quinoxaline
CID 102190158
5,8-bis(4-hexylthiophen-2-yl)-3,10-diazahexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(22),2,4,6,8,10,12,14,16(24),17,19(23),20-dodecaene
CID 122372904
4-hexyl-2-[4-(4-hexylthiophen-2-yl)-2,5-dimethylphenyl]thiophene
CID 101038762
4,7-bis(4-hexylthiophen-2-yl)-5,6-di(tetradecoxy)-2,1,3-benzothiadiazole
CID 89485428
2-[[3-hexyl-5-[7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazol-4-yl]thiophen-2-yl]methylideneamino]-N,N-dimethylethanamine
CID 102433734
4-hexyl-2-(4-methylphenyl)thiophene
CID 102312853
4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-7-[5-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]-2,1,3-benzothiadiazole
CID 102170175
1,2-dibromo-4-hexylbenzene
CID 54422362

Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole (CID 58323952) is 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole is CCCCCCc1csc(-c2ccc(Br)c3nsnc23)c1.
What is the InChIKey of 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
The InChIKey is CUSIILYGTCLDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2S2/c1-2-3-4-5-6-11-9-14(20-10-11)12-7-8-13(17)16-15(12)18-21-19-16/h7-10H,2-6H2,1H3.
What are the key properties of 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole?
4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole has a molecular weight of 381.36 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-(4-hexylthiophen-2-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 58323952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).